GENERAL INFO

Title: 000201234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.529568890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5931 -5.3591 0.6781 5.6318

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8556 -89.9688 -89.3995 -5.4892 -0.1681 1.3316

JOB |

Energies

Energy Value Units
SCF Done: -649.529576864 Eh
Zero-point correction 0.234612 Eh
Thermal correction to Energy 0.249194 Eh
Thermal correction to Enthalpy 0.250138 Eh
Thermal correction to Gibbs Free Energy 0.192747 Eh
Sum of electronic and zero-point Energies -649.294964 Eh
Sum of electronic and thermal Energies -649.280383 Eh
Sum of electronic and thermal Enthalpies -649.279439 Eh
Sum of electronic and thermal Free Energies -649.336830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 -5.3263 0.7497 5.6319

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0285 -90.4948 -89.4419 -4.5935 0.1142 1.3366

Report data Creative Commons License
This HTML file Creative Commons License